[(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate

C24H36O3 — CID 70991637

IUPAC[(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
SMILESC[C@H](O)CCC[C@H](C)C1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C
InChIInChI=1S/C24H36O3/c1-17(9-7-10-18(2)25)20-14-15-21-22(13-8-16-24(20,21)3)27-23(26)19-11-5-4-6-12-19/h4-6,11-12,17-18,20-22,25H,7-10,13-16H2,1-3H3/t17-,18-,20?,21-,22-,24+/m0/s1
InChIKeyTWUXUAHTOFFUTE-BJMLFJMPSA-N
MW372.55 g/mol
LogP5.62
Rot. Bonds7

About [(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate

[(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate (PubChem CID 70991637) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is [(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate.

Molecular Properties

Compound Name[(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
PubChem CID70991637
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name[(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
SMILESC[C@H](O)CCC[C@H](C)C1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C
InChIInChI=1S/C24H36O3/c1-17(9-7-10-18(2)25)20-14-15-21-22(13-8-16-24(20,21)3)27-23(26)19-11-5-4-6-12-19/h4-6,11-12,17-18,20-22,25H,7-10,13-16H2,1-3H3/t17-,18-,20?,21-,22-,24+/m0/s1
InChIKeyTWUXUAHTOFFUTE-BJMLFJMPSA-N
XLogP5.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate with MolForge

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Related Compounds

[(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 59979212
[(1R,3aR,7aR)-1-[(2S,6S)-6-hydroxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 91320457
[(1R,3aR,4S,7aR)-1-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 10692501
[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 53393669
(2R,6R)-6-[(1R,7aS)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 70184446
(2R,6R)-6-[(5S,7R)-7-benzoyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-methylheptanoic acid
CID 170071186
(2R,6R)-6-[(5S,7R,10S,13R,17R)-7-benzoyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-methylheptanoic acid
CID 169109552
[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] 3-(4-hydroxyphenyl)propanoate
CID 118730482
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate;ethane;methanamine
CID 158498256
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 139613266
[(3R,7S,8S,9S,10R,13R,14S,17R)-7,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 99573484
[(1R,3aR,4S,7aR)-1-[(E,2R,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 59142183

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate?
The IUPAC name of [(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate (CID 70991637) is [(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate.
What is the SMILES notation for [(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate?
The canonical SMILES for [(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate is C[C@H](O)CCC[C@H](C)C1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C.
What is the InChIKey of [(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate?
The InChIKey is TWUXUAHTOFFUTE-BJMLFJMPSA-N. The full InChI is InChI=1S/C24H36O3/c1-17(9-7-10-18(2)25)20-14-15-21-22(13-8-16-24(20,21)3)27-23(26)19-11-5-4-6-12-19/h4-6,11-12,17-18,20-22,25H,7-10,13-16H2,1-3H3/t17-,18-,20?,21-,22-,24+/m0/s1.
What are the key properties of [(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate?
[(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate has a molecular weight of 372.55 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate is sourced from PubChem (CID 70991637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).